<div dir="ltr">Hi ,<div>I am trying to compute spin-orbit energies using def2-ecp TZVP basis but it seems the ECP28MWB does not have spin orbit terms Â (is that right?). If so, is there a way to perform spin-orbit calculation with def2- basis?</div><div><br></div><div>I expect to see 2, 2, 4-fold degenerate states in my calculation - instead I am getting 2 and 6 fold degeneracy. With DHF-ECP I am seeing correct energy ordering.</div><div><br></div><div>here is the partial output from def-ecp</div><div><br></div><div><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> Spin-orbit eigenstates Â  (energies)</p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> ======================</p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">   Nr Â  Â  Â  Â  E Â  Â  Â  Â  Â  Â  E-E0 Â  Â  Â  Â  E-E0 Â  Â  Â  Â  Â  E-E(1)  Â  Â  E-E(1)  Â  Â  E-E(1)</p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">  Â  Â  Â  Â  Â  (au)  Â  Â  Â  Â  Â  (au)  Â  Â  Â  (cm-1) Â  Â  Â  Â  Â  (au) Â  Â  Â  (cm-1)  Â  Â  Â  (eV)</p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">   1 Â  -23.87703633 Â  Â  0.00000000  Â  Â  Â  0.00  Â  Â  0.00000000  Â  Â  Â  0.00  Â  Â  0.0000</p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">   2 Â  -23.87703633 Â  Â  0.00000000  Â  Â  Â  0.00  Â  Â  0.00000000  Â  Â  Â  0.00  Â  Â  0.0000</p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">   3 Â  -23.82051581 Â  Â  0.05652052  Â  12404.82  Â  Â  0.05652052  Â  12404.82  Â  Â  1.5380</p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">   4 Â  -23.82051581 Â  Â  0.05652052  Â  12404.82  Â  Â  0.05652052  Â  12404.82  Â  Â  1.5380</p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">   5 Â  -23.82051510 Â  Â  0.05652122  Â  12404.97  Â  Â  0.05652122  Â  12404.97  Â  Â  1.5380</p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">   6 Â  -23.82051510 Â  Â  0.05652122  Â  12404.97  Â  Â  0.05652122  Â  12404.97  Â  Â  1.5380</p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">   7 Â  -23.82051440 Â  Â  0.05652192  Â  12405.13  Â  Â  0.05652192  Â  12405.13  Â  Â  1.5380</p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">   8 Â  -23.82051440 Â  Â  0.05652192  Â  12405.13  Â  Â  0.05652192  Â  12405.13  Â  Â  1.5380</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">------- input </p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">***,<span style="background-color:rgb(230,230,0)">Rb</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">geometry={<span style="background-color:rgb(230,230,0)">Rb</span>};</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">basis=def2-TZVP</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">{hf; occ,2,1,1,0,1,0,0,0; wf,9,1,1}</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">{multi;</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> occ,2,2,2,0,2,0,0,0;</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> frozen,0,0,0,0,0,0,0,0;</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> closed,0,0,0,0,0,0,0,0;</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> wf,9,1,1,state,1</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> wf,9,2,1,state,1</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> wf,9,3,1,state,1</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> wf,9,5,1,state,1</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">}</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">{ci;wf,9,1,1; save, 4011.1}; e1=energd</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">{ci;wf,9,2,1; save, 4021.1}; e2=energd</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">{ci;wf,9,3,1; save, 4031.1}; e3=energd</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">{ci;wf,9,5,1; save, 4051.1}; e4=energd</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">






















</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">{ci; hlsmat,ls,4011.1,4021.1,4031.1,4051.1; option,matel=1;print,hls=0}</p></div></div>